SGMCC: A New Software for Searching the Global-Minimum Structure of Coordinated Complex

Area of Science:

• Computational Chemistry
• Materials Science
• Chemical Engineering

Background:

• Determining the global-minimum (GM) structure of coordination complexes is essential for various scientific disciplines.
• Current methods may lack efficiency in exploring the complex structural landscape of metal-ligand interactions.

Purpose of the Study:

• To introduce the SGMCC package, a novel computational tool for identifying the most stable structures of coordination complexes.
• To enhance the search for global-minimum structures by integrating improved algorithms and chemical constraints.

Main Methods:

• Development of the SGMCC package, incorporating a modified genetic algorithm (GA).
• Integration of isomer-specific chemical constraints, random perturbation (RP), and geometry relaxation (GR) algorithms.
• Application to coordination complexes with single-core or multi-core metal centers.

Main Results:

• The SGMCC package provides a robust method for searching stable coordination complex structures.
• Facilitates the study of micro-scale coordination structures involving metal ions and ligands.
• Demonstrates potential for accelerating the discovery of new ligands and materials for metal extraction and separation.

Conclusions:

• The SGMCC package offers a significant advancement in computational approaches for coordination chemistry.
• Its applications span critical areas like resource extraction (uranium, rare earth elements) and nuclear waste management.
• The tool aids in understanding nucleation mechanisms and dynamic structural evolution of metal complexes.